CID 88894421

Dtxsid00889276

Structural Information

Molecular Formula

C₈H₁₇NO₅

SMILES

CC(CNC(CO)(CO)CO)C(=O)O

InChI

InChI=1S/C8H17NO5/c1-6(7(13)14)2-9-8(3-10,4-11)5-12/h6,9-12H,2-5H2,1H3,(H,13,14)

InChIKey

LAGNRWZEVORTAF-UHFFFAOYSA-N

Compound name

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 207.11067 Da
Monoisotopic Mass: -4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.117946	146.7
[M+Na]+	230.099888	150.4
[M-H]-	206.103394	141.1
[M+NH4]+	225.144493	162.2
[M+K]+	246.073828	149.4
[M+H-H2O]+	190.107930	142.0
[M+HCOO]-	252.108871	162.6
[M+CH3COO]-	266.124521	179.6
[M+Na-2H]-	228.085336	149.2
[M]+	207.11012142	144.9
[M]-	207.11121858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe